6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 762598
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n12c(=O)c(C(=O)N3CC(c4n(ccn4)CCCC)CCC3)c[nH]c1ncn2
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H23N7O2/c1-2-3-7-23-9-6-19-15(23)13-5-4-8-24(11-13)16(26)14-10-20-18-21-12-22-25(18)17(14)27/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H,20,21,22)
• InChIKey: NOOUGHHCQIBBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5516908
• LogD (pH = 7.4): 1.1893445
• Log P: 1.219438
• Molar Refractivity: 101.7189 cm^3
• Polarizability: 37.28821 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.41
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 5